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

• ChemBase编号: 686621
• 分子式: C22H25N5O2S2
• 平均质量: 455.5962
• 单一同位素质量: 455.14496707
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cscc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1ccsc1
• InChI: InChI=1S/C22H25N5O2S2/c1-25(10-17-13-31-14-23-17)22(29)21-18-11-26(20(28)8-16-5-7-30-12-16)6-4-19(18)27(24-21)9-15-2-3-15/h5,7,12-15H,2-4,6,8-11H2,1H3
• InChIKey: CPBOOLXDUCLBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(3-thienylacetyl)-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): 1.8443805
• LogD (pH = 7.4): 1.844523
• Log P: 1.8445247
• 摩尔折射率: 132.6411 cm^3
• 极化性: 45.590557 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: 2.62
• LOG S: -4.4
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7