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

• ChemBase编号: 726835
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H32N4/c1-14(2)18-13-21(12-17-11-20(4)19-15(17)3)8-5-9-22(18)10-16-6-7-16/h11,14,16,18H,5-10,12-13H2,1-4H3
• InChIKey: QAMRHWNTUGGAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3724676
• LogD (pH = 7.4): -0.5554633
• Log P: 2.4655995
• 摩尔折射率: 104.3675 cm^3
• 极化性: 36.205173 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.42
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5