N,N-diethyl-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 716133
• 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)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CC
• InChI: InChI=1S/C21H27N5O/c1-3-24(4-2)18-10-12-26(15-18)21(27)19-13-17(22-23-19)14-25-11-9-16-7-5-6-8-20(16)25/h5-9,11,13,18H,3-4,10,12,14-15H2,1-2H3,(H,22,23)
• InChIKey: GATDLRRQEFWPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 9.777882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73523784
• LogD (pH = 7.4): 0.6529729
• Log P: 1.990843
• 摩尔折射率: 108.8014 cm^3
• 极化性: 42.07669 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.22
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3