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

• ChemBase编号: 449161
• 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(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-24-10-5-6-16(13-24)14-25(2)21(27)19-12-18(22-23-19)15-26-11-9-17-7-3-4-8-20(17)26/h3-4,7-9,11-12,16H,5-6,10,13-15H2,1-2H3,(H,22,23)
• InChIKey: GCRXVJTYEKKVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.660903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6500472
• LogD (pH = 7.4): 1.0111758
• Log P: 2.136523
• 摩尔折射率: 108.8888 cm^3
• 极化性: 42.0767 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: 3.0
• LOG S: -4.02
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5