2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 616372
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(CN(CC(=O)Nc2cn(nc2)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H31N5O/c1-14(2)17-12-22(7-4-8-23(17)10-15-5-6-15)13-18(24)20-16-9-19-21(3)11-16/h9,11,14-15,17H,4-8,10,12-13H2,1-3H3,(H,20,24)
• InChIKey: DYOKWLFVSAOVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.45933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9685547
• LogD (pH = 7.4): -1.1906239
• Log P: 1.33173
• 摩尔折射率: 109.5253 cm^3
• 极化性: 37.472427 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.25
• LOG S: -3.55
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6