2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 459676
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cn1nc(cc1N)C)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)16-11-22(8-4-7-21(16)10-15-5-6-15)18(24)12-23-17(19)9-14(3)20-23/h9,13,15-16H,4-8,10-12,19H2,1-3H3
• InChIKey: UZGFJOWZCZAOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]ethanone
• 别名: 1-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5191104
• LogD (pH = 7.4): -1.257673
• Log P: 0.9029608
• 摩尔折射率: 107.4787 cm^3
• 极化性: 37.091923 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 2.21
• LOG S: -3.52
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5