N-[(2S)-1-[2-(azocan-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 478325
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c12n(nc(c1)CN1CCCCCCC1)CCCN(C(=O)[C@@H](NC(=O)C)C)C2
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCCn2c(C1)cc(n2)CN1CCCCCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-16(21-17(2)26)20(27)24-11-8-12-25-19(15-24)13-18(22-25)14-23-9-6-4-3-5-7-10-23/h13,16H,3-12,14-15H2,1-2H3,(H,21,26)/t16-/m0/s1
• InChIKey: GBWXGDJDCCTJSJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[2-(azocan-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[2-(azocan-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-2-[2-(1-azocanylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-methyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.503469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9686553
• LogD (pH = 7.4): -0.19603312
• Log P: 0.60368603
• 摩尔折射率: 117.2111 cm^3
• 极化性: 40.93057 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4