1-(cyclopropylmethyl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 823044
• 分子式: C21H38N4
• 平均质量: 346.55322
• 单一同位素质量: 346.30964724
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C21H38N4/c1-15(2)21-14-23(10-7-11-24(21)12-19-8-9-19)13-20-17(5)22-25(16(3)4)18(20)6/h15-16,19,21H,7-14H2,1-6H3
• InChIKey: AYIHNVOHDOMBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4664074
• LogD (pH = 7.4): 0.40588447
• Log P: 3.438544
• 摩尔折射率: 118.6846 cm^3
• 极化性: 41.65959 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6