3-[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

• ChemBase编号: 824972
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C20H30N4O/c25-20(21-17-7-8-17)10-9-18-13-19-15-23(11-4-12-24(19)22-18)14-16-5-2-1-3-6-16/h1-2,13,16-17H,3-12,14-15H2,(H,21,25)
• InChIKey: ZDLOUFVJGBLCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[5-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• 别名: 3-[5-(3-cyclohexen-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.460426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9781639
• LogD (pH = 7.4): 0.7934907
• Log P: 1.7418311
• 摩尔折射率: 112.5545 cm^3
• 极化性: 38.664318 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.56
• LOG S: -3.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6