1-benzyl-N-methyl-5-(prop-2-en-1-yl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 670257
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC=C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C22H25N5OS/c1-3-10-26-11-9-20-19(14-26)21(22(28)25(2)13-18-15-29-16-23-18)24-27(20)12-17-7-5-4-6-8-17/h3-8,15-16H,1,9-14H2,2H3
• InChIKey: YPSVXFPHRQQLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-(prop-2-en-1-yl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-5-(prop-2-en-1-yl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-allyl-1-benzyl-N-methyl-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): 1.4796017
• LogD (pH = 7.4): 2.6035438
• Log P: 2.6779943
• 摩尔折射率: 128.3755 cm^3
• 极化性: 43.905373 Å^3
• 极化表面积: 54.26 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: 2.43
• LOG S: -3.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7