5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-indole

• ChemBase编号: 770234
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc3c(n(cc3)CC)cc2)CC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4/c1-4-23-10-7-18-12-17(5-6-20(18)23)13-22-9-8-19(14-22)24-16(3)11-15(2)21-24/h5-7,10-12,19H,4,8-9,13-14H2,1-3H3
• InChIKey: SDVJSAXYKMLCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-indole
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethylindole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.009471929
• LogD (pH = 7.4): 1.6830606
• Log P: 3.102603
• 摩尔折射率: 110.6327 cm^3
• 极化性: 39.039585 Å^3
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.64
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 4