N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 519326
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(CC1Oc2c(OC1)cccc2)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nn2c(c1)CNCCC2)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)23(12-16-13-26-18-6-3-4-7-19(18)27-16)20(25)17-10-15-11-21-8-5-9-24(15)22-17/h3-4,6-7,10,14,16,21H,5,8-9,11-13H2,1-2H3
• InChIKey: CCQOIELDTZACLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0132548
• LogD (pH = 7.4): 0.7130334
• Log P: 1.5997368
• 摩尔折射率: 113.3671 cm^3
• 极化性: 39.342594 Å^3
• 极化表面积: 68.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 68.62 Å^2