1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 681400
• 分子式: C20H30FN7O
• 平均质量: 403.4969032
• 单一同位素质量: 403.24958684
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C20H30FN7O/c1-16(2)25(3)14-19-22-23-24-28(19)15-20(29)27-9-5-8-26(10-11-27)13-17-6-4-7-18(21)12-17/h4,6-7,12,16H,5,8-11,13-15H2,1-3H3
• InChIKey: JYOWMALKHBIPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7944205
• LogD (pH = 7.4): 0.73767
• Log P: 1.033305
• 摩尔折射率: 124.0164 cm^3
• 极化性: 42.139812 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -0.15
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6