1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 466309
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: N1(C(CN(C(=O)CCc2n(cnn2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C21H30FN5O/c1-16(2)19-14-27(21(28)10-9-20-24-23-15-25(20)3)12-4-11-26(19)13-17-5-7-18(22)8-6-17/h5-8,15-16,19H,4,9-14H2,1-3H3
• InChIKey: USUVDKJATKANHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89341116
• LogD (pH = 7.4): 0.88030696
• Log P: 1.7846618
• 摩尔折射率: 110.2342 cm^3
• 极化性: 41.383636 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6