1-(cyclopropylmethyl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 579877
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1)C(C)C
• InChI: InChI=1S/C21H36N4O/c1-6-25-19(12-18(22-25)15(2)3)21(26)24-11-7-10-23(13-17-8-9-17)20(14-24)16(4)5/h12,15-17,20H,6-11,13-14H2,1-5H3
• InChIKey: LWQLNRNYIOAERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-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): -0.0054950886
• LogD (pH = 7.4): 1.3765272
• Log P: 3.3425264
• 摩尔折射率: 118.5241 cm^3
• 极化性: 41.18981 Å^3
• 极化表面积: 41.37 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: 2.61
• LOG S: -4.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6