N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 547238
• 分子式: C21H30FN7O2
• 平均质量: 431.5070032
• 单一同位素质量: 431.24450146
• SMILES: c1(n(nnn1)CCC(=O)NCC(N1CCCC1)c1ccc(cc1)F)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C21H30FN7O2/c22-18-5-3-17(4-6-18)19(28-8-1-2-9-28)15-23-21(30)7-10-29-20(24-25-26-29)16-27-11-13-31-14-12-27/h3-6,19H,1-2,7-16H2,(H,23,30)
• InChIKey: LHDSWWYRZJDYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.89051
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7246617
• LogD (pH = 7.4): 0.06341708
• Log P: 0.6318881
• 摩尔折射率: 128.041 cm^3
• 极化性: 43.978 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.34
• LOG S: -0.97
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9