4-(cyclopropylmethyl)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 352189
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C20H32N4O2/c1-6-24-15(5)19(14(4)21-24)20(26)22-10-9-18(25)23(11-16-7-8-16)17(12-22)13(2)3/h13,16-17H,6-12H2,1-5H3
• InChIKey: OCZPAJKQYHEFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.65491
• LogD (pH = 7.4): 1.6553601
• Log P: 1.655366
• 摩尔折射率: 114.11 cm^3
• 极化性: 38.965298 Å^3
• 极化表面积: 58.44 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: 1.82
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5