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

• ChemBase编号: 788159
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(cc(n1)C)CNC(=O)CCc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5O/c1-11-9-12(21(2)20-11)10-17-16(22)8-7-15-13-5-3-4-6-14(13)18-19-15/h9H,3-8,10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: VTXSKNBDIXEPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.062904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0694064
• LogD (pH = 7.4): 1.0704354
• Log P: 1.0704485
• 摩尔折射率: 97.4478 cm^3
• 极化性: 32.12369 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5