N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 537711
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1ccc(n3nccc3)cc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H25N5O/c1-25(15-16-7-9-17(10-8-16)26-14-4-13-22-26)21(27)12-11-20-18-5-2-3-6-19(18)23-24-20/h4,7-10,13-14H,2-3,5-6,11-12,15H2,1H3,(H,23,24)
• InChIKey: LZSZIHDYGGWUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9004605
• LogD (pH = 7.4): 2.9007087
• Log P: 2.9007118
• 摩尔折射率: 107.3338 cm^3
• 极化性: 40.69898 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6