N-cyclopropyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 491705
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1nc(sc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1csc(n1)C
• InChI: InChI=1S/C18H25N5OS/c1-13-19-16(12-25-13)10-22-7-2-8-23-17(11-22)9-15(21-23)5-6-18(24)20-14-3-4-14/h9,12,14H,2-8,10-11H2,1H3,(H,20,24)
• InChIKey: DNIBVISNXFOCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.375089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12668027
• LogD (pH = 7.4): 0.55560744
• Log P: 0.577272
• 摩尔折射率: 109.4324 cm^3
• 极化性: 37.734047 Å^3
• 极化表面积: 63.05 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: -0.35
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6