N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 840115
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H25N7O/c26-18(14-25-17(20-21-22-25)13-23-9-3-4-10-23)19-8-12-24-11-7-15-5-1-2-6-16(15)24/h1-2,5-6H,3-4,7-14H2,(H,19,26)
• InChIKey: LVXFPXLYYBAASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.247402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2859735
• LogD (pH = 7.4): 0.5812405
• Log P: 0.61744237
• 摩尔折射率: 113.576 cm^3
• 极化性: 37.598343 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7