N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 409943
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2c(C)c3c(n2C)cccc3)CC1
• InChI: InChI=1S/C21H26N4O/c1-14-11-15(2)25(23-14)13-21(9-10-21)12-22-20(26)19-16(3)17-7-5-6-8-18(17)24(19)4/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,26)
• InChIKey: UPMHCDXLZCSONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethylindole-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.53168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9288206
• LogD (pH = 7.4): 2.9318058
• Log P: 2.9318442
• 摩尔折射率: 115.4911 cm^3
• 极化性: 40.31144 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5