N-(2-hydroxyethyl)-3-{5-[1-(propan-2-yl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 384690
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)23-11-6-18(7-12-23)24-9-3-10-25-19(15-24)14-17(22-25)4-5-20(27)21-8-13-26/h14,16,18,26H,3-13,15H2,1-2H3,(H,21,27)
• InChIKey: XXMFWJBDKHECRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[1-(propan-2-yl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(1-isopropylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(1-isopropyl-4-piperidinyl)-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: 15.136509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.328149
• LogD (pH = 7.4): -2.614959
• Log P: -0.36600798
• 摩尔折射率: 119.3925 cm^3
• 极化性: 41.784405 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.16
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7