5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 705615
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-24-11-6-5-8-18(24)15-25(2)21(27)19-13-17(22-23-19)14-26-12-10-16-7-3-4-9-20(16)26/h3-4,7,9-10,12-13,18H,5-6,8,11,14-15H2,1-2H3,(H,22,23)
• InChIKey: PABZBVGAEKHZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.603815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20495766
• LogD (pH = 7.4): 1.9763255
• Log P: 2.6933446
• 摩尔折射率: 108.5498 cm^3
• 极化性: 42.076694 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.72
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5