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

• ChemBase编号: 482329
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)22-17-26(12-5-11-25(22)15-19-8-9-19)23(28)21-7-3-6-20(14-21)16-27-13-4-10-24-27/h3-4,6-7,10,13-14,18-19,22H,5,8-9,11-12,15-17H2,1-2H3
• InChIKey: AJVRLNSEOOYFBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03583122
• LogD (pH = 7.4): 1.3382895
• Log P: 3.4152982
• 摩尔折射率: 124.7177 cm^3
• 极化性: 43.49232 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: 2.56
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6