2-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid

• ChemBase编号: 450486
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c12n(nc(c1)CN1CCC(Cn3c(ncc3)C)CC1)CCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H30N6O2/c1-16-21-5-10-25(16)12-17-3-8-23(9-4-17)13-18-11-19-14-24(15-20(27)28)6-2-7-26(19)22-18/h5,10-11,17H,2-4,6-9,12-15H2,1H3,(H,27,28)
• InChIKey: CSORTZOHUFRZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
• IUPAC传统名: [2-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
• 别名: [2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1155542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.885965
• LogD (pH = 7.4): -2.4453256
• Log P: -2.2749155
• 摩尔折射率: 119.0143 cm^3
• 极化性: 41.206635 Å^3
• 极化表面积: 79.42 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -5.24
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6