1-(cyclopropylmethyl)-N-methyl-5-(3-phenylprop-2-ynoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 636483
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)C#Cc1ccccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)C#Cc1ccccc1
• InChI: InChI=1S/C25H25N5O2S/c1-28(14-20-16-33-17-26-20)25(32)24-21-15-29(23(31)10-9-18-5-3-2-4-6-18)12-11-22(21)30(27-24)13-19-7-8-19/h2-6,16-17,19H,7-8,11-15H2,1H3
• InChIKey: HHJXMRKDWFGAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(3-phenylprop-2-ynoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(3-phenylprop-2-ynoyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(3-phenyl-2-propynoyl)-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6051483
• LogD (pH = 7.4): 2.6052907
• Log P: 2.6052926
• 摩尔折射率: 136.618 cm^3
• 极化性: 47.62261 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -5.83
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7