N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 587390
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-4-7-17-13-18(22-21-17)14-23(3)20(25)10-11-24-15(2)12-16-8-5-6-9-19(16)24/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,21,22)
• InChIKey: BCECLUVBEIJYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methylindol-1-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.40005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.127291
• LogD (pH = 7.4): 3.1274304
• Log P: 3.127432
• 摩尔折射率: 101.643 cm^3
• 极化性: 39.574543 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.86
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7